actually i want to store potential energy of 4 coordinated particle in a
bin every step
actually i want to store potential energy of 4 coordinated particle in a
bin every step
there is no need at all to dump this information that frequently.
MD trajectory data is highly correlated, thus the statistical "value"
of using data from every step is pretty much the same as using data
from every few thousand steps for average liquid systems. this is a
fundamental property of MD and explained in (good) standard MD text
books.
on top of that, there is no need to write out the data in the first
place. why don't you use fix ave/histo to do the histogramming for
you.
axel.